##TITLE=NP0000015, Submission ID 349, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Itaconic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C5 H6 O4 ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 C 0 5 O 0 6 O 0 7 C 0 8 O 0 9 O 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 D 2 3 S 3 4 S 4 5 D 4 6 S 2 7 S 7 8 D 7 9 S 1 10 S 1 11 S 3 12 S 3 13 S 6 14 S 9 15 S ##$MOLFILE= RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.2756 2.0657 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 0.7632 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 -0.1750 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.0814 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -1.0407 1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -2.0105 -0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.1988 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 0.9673 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -1.1672 0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 2.7030 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 2.5269 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.4461 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.7807 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -1.8099 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -1.6056 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 6 14 1 0 9 15 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,3677.00,0.0 ##XUNITS=PPM ##FIRSTX=10.773397959360542 ##LASTX=-1.2247158952985338 ##MINX=-1.2247158952985338 ##MAXX=10.773397959360542 ##XFACTOR=0.0029299423332496133 ##NPOINTS=4096 ##YUNITS=ARBITRARY UNITS ##FIRSTY=11.257027549519094 ##LASTY=-13.135725362853636 ##MINY=-764.8295968455935 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 3677C7k5k9n2N7n1M9o5rM4j5NM0J46j35o5N4k9N8JL0j17O3JJ7K9r7N9M2j02pJ34o4k6O7l6j5J1 3640Ej5nm2Q7j2nnk6R2o0m8O0oM1l6L4q9j3P5l0N2j37K4L0P4p6p3Q3N0p6m1N9NP5Ml1o0LJM3J8 3599B9q4L3O4j2Jk1K4o8Ok4J21P0j59j0M0j1l2L4P3p8k1J04r2L3J2K7jk8M7j0p7N0k0L7n3L4k3 3562A5mj8L9j2r8P0J3L0j24J26jm3M0p6M7o2R6j1p8M9J1l6M4n7R6p5L9j6k3j5M9P8r1J9O7j35 3526d7P9p6j8OQ4j9Nk8J6k5j8J38j12M0m0L1L2n0J0l0k9J2L3pq8RJ51l1k7K5j3L1r4J14m9J8k3 3489A0Om6l1O4J24j26Jp8P5QJq1J29j0n9m9k4L2L0J6P2m4Ok2pK2mLRo3P4j4Pj3m0N0M2n1Rj11 3449h3L4M6j6m2J32m8k3l4O0K3j5p9P1k5Qj1NR1j17n0J04OK0n0j2O3p3L5n6J01o6K6L9k3p6N5Q 3412B8j3l8k6MO6l1PJ7N9o8K2j5L6j3n5J18k6q1L2J4k8M1k2K3M0n2l4M2L7q9J7j2K5j4MM0lj28 3374g6N2O0l5o5R6M2l6mR%k7k5M5J1n1lj0L7P5k4q5K5P0k0K3l4k8L8L1jj08J17p6o5J05n2L2n1 3336hJ7OJ7J0p9L9nj9N2o1L0j4j3k5N4QOnK3J1K0j9r7J43r9M0nK2m5Q4j18L4J3K9l6K1L8n4lk5 3296a3L6l4RP2q7N3Qq8Q1K6j1k0n2N2o4K9J9m1O8K2p6Q3J0J9j07R0n6L2p7l1M5M7o2O2O9r0nK1 3258C9qn0lLNm0J59o5MJ2l0J14j42j8L6k1J02j34Q2o8L7n4P4L2r3M7O8j05O5j07J50rj40OM5 3223gj07J45k8m4J0J02ml9L4l0kj6k9O4M7m7p8RM1n0M8K9j24J42l3Q0%n8n3k0N1L9j32M6K0J05 3187A11m3n9L1l3NK8rj4J0j2L2m4J14qj10M8K3k5RK2qj2oqj6Kj1m0L1O8o8p6J44k9l7O9j06J0 3149a7J11j36P2m5R2m2j5k2J05j28O0K6K5q7Q9K8j8J5j09L7k8L9j40N4J03q1Q7r4R9k2q0J04k2 3116F0n8M7Krl1N4n2N7n8J1J8l2M2qn5O0K5j4m6J37j18l4O7j3k3J5j4p1L8Q5l7n8L8N8k1K6n4 3079C4L4n7L1o6J64j55P9%n6O9oMm1o6R8n1L0l8N3nQ0l6j11J24Ql5n1R0o4Kk3P2lp7l0M6JN6N 3040A09o8OK3m6%k8L6K3K4l7NnJM9j05R9j2ok6Qn2K8J7o5L2K7J03j29O2PqK1m6M6j0J7Nk4m8N2 3000H5j7n1J4P7j1n0O6j5L7o0NK6m3K1Q5j46R8l4L2l7J11L4n8K1Q8j8Q5OKK38J46K19O27K72 2966A855p00p11k99j15P7q5K7j00L7N4Lq4j0L1R8On0l7R9r1Kj2j9OJ02o9K1j3NM6l0MJ5j4m2L1 2930C8k9N5n1Q6m7j8m1k8J18q7J0l8N5r3J01l8M9J3j0K6j15J44nn4J30j24M9j22K0Q7l3K1Mk8O 2895E1r5P3o6K6M8pM9mq9P3o0J5M4n2N9ll7J1k8K6Nj8K2m8K1O0p9M2l3n5N0M4j6M3n7j9K5k1m 2856dJ8J14j59L3O4o1m0N7M4K9q2L8l5Kj8N9r2N4m7j0Q4k9o3O8M3pnk3L3j4o4Q7K6k7j03M1k1 2819a0M7m7M9R1j40J16j76J20o4Q7m4L1q6L0O6k9J7l2KL1l2oN3m0K6J1k7Pm9N8K7j8k3k8N0n5K 2782A5lO2k7k7m0R1J7l1o3P9j0m8L7O3n7M0o4O3k8j7J8n7O7N9n1o4K9K4p4K7O6l5j8Q8m4j2k7 2745D8q5N7j2MO0m6J0J27r0o8M6k9j0N9l6j3L2k3J4M1ql1mK2l2O1oj12J35j21KM6k0K2J08j51 2709cM4OJ9L4pm7m3J15q4K9m7l4Q1N1q3L2k8m3J10o0L4j4lP7m0p3K4rJJ7L9j9q3N2J5j07J23k2 2671E4N9n6L1J11j29r3M5Q7p4M4lm1m8K2J3M0pm3R9q4RL1n6Q2q4QM2k2LJ4J1M5k0q1Q4m0O6o5J 2632E5PL5P4k02J00p9N4J40p1K3k9N4m8l4n2N3JJ7m2O4k6m2N8j3M1on4N8j32J00k3n8L8O7r6 2597C2J46n0k3J6j1J0k7k5J02o0q3J92j25pl1J00l7L6M2p0L6j3Q1m9k4j6K6k3J3O2k2KJ1M3L0 2562B84J08k6J4J35P5J99M96O54J587J440k002k119m25j80qn0o6J6P7r1j5p7J13l1k5K1rj0J8n 2532I8j7M5k9rL0l6M9L0q2J9LL9jk9Pp7L6j7Oo5P8L6n1%R2j31R3o1m7L1k6J10J4M9p9q5k6P5J5 2493H7l0Q3j47P6l7KjO3Jm9L2Np8J27j08o4J10J3L6o1L4K0p0O9o8Pk1J3j3N4n0O4m3K9l7M1l8m 2455D7J2oj9M2k4QK1p1J37j13jLJ6kk8K9L6j17QP1oK9m9K5l7M9o0O1N1o1K4o9P5j26J45j05rM0 2417B6j6N3k2Om3M8m3J00m8rn5j6J08r5M4kK6Q7j30J03r1K0Kj5J3%N0l5k7L6j30J31LL1l4K7o5 2380C8M4Jj8j07J65q9N1o2M8Pk3l6M9j0jk5L3kk5j5No1L8K9jkm1J3K6N0l5j4J06o0J02j18L9 2343I9j03O8L8j13J26n2LJ7K6q5J05j20P5p6k0P2nJ04j56J31n6K0M4j31L2N0l1K9M1m9m1N4j04 2310hJ57oq3K7L4n4roL2j3l0J3M2pL2o6O1oQ0p4M2o1M0j9n4J10p3j3j0m6N9K0l7J2K9L2r8J20 2272A69o3J2n6n6J38OKk8l7L0l5j2M3k9N0qL2q2N2p3M2J1K8j1j0O7l4pn6K1l9N6K6M2m7J4o0O2 2234A60l1r9J62r1L6ol8Q7m1NM7r6K7rJ27o4PPO1K9m5q3J24q2J1K2p2O1j5j5m4R7r4J34k8Ql7 2197B22j0pM9o0J25j55J33j13N4M9L2n7ooK8L1J9L0m1Q7L3j3j1L2K5J00o3P2J52P4J12J83N25 2164A625R22J555M499J3047j7047m125j16j72jl6K8Q3p2Pm5O9j08R2oj06J40r9J9O1q3L6M5l0% 2135A82p1L7j8k3L0L2K1l9J7n9N5n5M4j6Qm1jl6P2P6r0Ol3l1J50n7L6m8j3P9oj10K7kM8j3m5l3 2097H0O9r7R1l1m7M3N8n7K2rK6k3K7j2n5N9o2J4KL9M9p9m5J31j14NLJ6JR6r2KQl7n2N3k0R2k4 2058A30p6R4k2m3J5M7J0jn1k0R7j03P3o6nR3q8N7j6q9R6r6Q9L0o1R4j6nj1QM8r8J09J0o5%L1J 2020B00p8J73j15N6N8nRj0rJ12j5O8R8k7P9J03J42L12N47R03K338P306L398j0472m734j19n7L0 1992B91j08l6q6J20k4K4K6n6p7M9q0P5k8K9K7O6q9k7O8p0K1pK3n2L4j9q9R1Q7j36O4n7Q2m5p6 1957A5J31l7r1J13j22J12n4k6K4p3J56k9p0K2N1p5L6km7N0MkL0p5K3n3R2Oo0o5O9PM6j03R3r4 1921BQ5o7L7o7j7J6M4k8K3P7j21QO3J3q3O8L8o4%OR1j44J6J3rj9l7M3j5M3j4P0r3K9ML5n3k9N4 1882A8k7K9o1j8J13Lj31J35l9n4Q8mr7R3o9M2j7Ol6L3L0r0Q2m8m4J32o4K2l6k1M3P1o4NP8j74 1846g1N5K4K9m2L5j06J11J0o6N9j4j12L4N8K1j3n0L2j7MK2k0K4m8m4Q6l1L7J17j43P9Kl1Or0N2 1810aM4l4J3n6j0K8J26p4n2kQ9n9M2L2j15M6mj33J32L6nLj02K7R5o7l1M7MM2L9l8Kn2JL3j1o1m 1771c0P1K5m3R1n1J9m4Q4n4n5qR2p9NN2qN8o7nn%r6L5K9L5K8o9K5O1qm7O6j28Q9J2k5J3q3Q4n8 1731A1O7m9j5OO1k0J3k5L0p0R5l1J1J6%p0MN8q6J23m9l9R4Pj20P8o9L4K2j3L7o1J8PKK0j4jl7 1692D5L8K1n8j9RrL7o3P9l0pJ01j04Q1o7M1p7J30q0L0K2N2j43J6M7o6P5p1Q9op7J3J04j09P9O 1656A29k2K1l2O3p6pO7l3Nl2N8o7q6J29M8j21p5J08n8RM5j46J40J95J315p40l343J551K88O4 1626f03J53N44O73O8o32o06J58M82m16m88L66k14k40J67k17N2L2Q3J96J44L97K23L22L82K19 1601A245K12P1n2j59l01n71l30m13k79j97M3K05O00N06O72P48M43K21j50n56o81o66o53l35Q6 1576b91M47Q48Q54R23M70J62k98o88q59o62k61P6N53O84P38N73K25J5m86m00o17k48j0K86M08 1551B442M24L93K64n0k25l08l92j31r8J34K44L91J91K17k65j87l02k79m6R2J40K08K95j8j77 1526B957j38l96k23j15J8J31L30J16r1j19l36k53j94j25J27J51J65k7j86K02m46k11q4j5R1R7 1500A426m2j32l3j50j36N5Qj19J58j54n1m8j21n2M9J2kq3k7j23J05j01Q1j02%o1Pl8n2qK4Qo8 1467B30L3l8m9L9m9lm6K9K5o8l9O8J6r7R0m3n3k8L3K0n0m3k0P6n0M5j2j5l3Q8k1k8K7o0PK0n7 1430e6M5M8j73J0J09L1m1k4LK0np8J02J8q7J4k1RJ9K2lp4p1J79Nq3k3J9R4q8N1kj3l6O2N6Pj00 1392e5j3L7j8k1P3q4k8R6m3q2J40n3m4O8ro4oJ21j47J30n7j7N7K6k5k1K5o4M0nJJ1j8L1o0k6O4 1355d0P2p8j4k6Q6J6k8j6M5J5o6mO4j23J24j57Q2l3O1j8ol1N3n2nN7L6n3mM1j1rm8J6O8K4m9p7 1317h8Q4k1oJ8J4k8J2l7J4k6jM2k0M6O7r4k1M9K8j26N9P8r7k9P4j6l7L8K1K3j5m0R4K2m6j9K9 1280D5r7L5k0K5K0o6J18m9m0J2o0O8OQ9m7p8K6N4ml6L5q8J46j08K9j8J9o2J4M1M6Q3p3j9k9k3N 1243aR3o0O1j40L8P6m9jnK3m0K9K6m3k3L4N9l9P6j5r3J8p7J46l4r5K5n6R2n2M5Q6l9qP4N7Q5O8 1205C41j89m0K3n6j6J1m4j3O6O7lm0K0N8j30J16K1m0k5Q6j8Lm0nJ28j43N8J26n3M3m8J01N4l9 1171C80K12R2M3J42N68J033K444N216K2637k260k5518k515o97m03j98k00j13q8q4M7q9%l6n7m8 1146E08J02j22pj9K2Kj43L5N5k4m2Pr2J34o5Jm4OrO5j06Q4q9J0K0k9K8m3J84k7o5%o9J8j9j6o8 1109A83O9r5L6j2Kp1J1M6O0N2r2K9m8l8J7N4j36O0j7K4k9L5l6K8r3J02M6j15J7O4j04P1mp9L3j 1073F9J35j17j08N8P5k8n8j7J0jj6O8o9L6ql7Jr0J38n8J6J3M9r2M9p8O0n8J3j0m6O0R3k0n3rm6 1036g6P7qJ9l9n0K3k6PJ01l9o7K4M9q5P7K6K0n0l1qm7K9mj8J18kk3k7j2O7r0n3J01K3m7l9J8 999f2J97p6j05N5O3j5j11M6j1%M0J05k11N3K2kk0j2k7R5j10K4J8k9P1M4p2p0P9pk7P4j5Np1N2 963a0j8n2N0m0Q0j5j04J06j9N8j90J79r9K9k3O9q1j6N9lk2L4l8qNL5m7j5N6K7j5m7P9l6J4P9o7 926fK5j20O6j0l5J17k8n0l2ML5O6n3lM3K4k5m5Oq5P2Nn0M0J7q3L6mJ5K5L0k0J2l5MJ7l5Q3k1o5 886f3l1M4K7l4R8M1j82Q6L0k3n2M9nnKo2J24o8k3O5o6J8l5P8J7K1r4l4kk7Q7m8L1P6j09J1O7k8 848a9o5O5q7J08k2K3Ok9L2q1J9oN8m8J4k6K6kl2P9j24N9n8M7Q2r4pj5J63j04J2l3k3LP8l1K4R 810Ak4l7J16q2qR6p2r9M3L1o1M3M6j2J1k0O4j00L1N2l8J0L9m1r3J38j07jJ1R6j05M9J8k9kqq1 773a25J60Rj5p8M1q5J18n3k5N1o1L2qL0L0kq2K1N6j00j5K4O2J1k9K0pNJ2j9J6k2N0m2M7o6J1l8 735f6K3l8J5P3j10J03m4k8J14o5n8J02l7M2Kl9l6M4L7o6j8M2K8k6ON2m2l1j7M3n2M8P8j00J2L5 699B6o5Ko4J25o6j8M0l7M9k2K5jP0r7K6j0p3L6l7J04N3r9o0Q2o9O4O2o8k2K4k8j9J8M4r4J34m 662C1m6j4Q7j02OK0J1K9k6k8M4p5K5mQMM0o4M6M6J5j10L3K8Pqj04J10m6L8M7p2%N4k9K6l0l0q 623d1J00q2m9J6j3LN1n6R7m7rM4k8N3mn0J37m5l0j3j1N3m6j3M2k4oO6j22O6k9m2M4k1O1j00P2 586B4J9o3j0K1K1m7J2N9j7KKj7kr1J54n5r5J00k8O5j39J67j29k4P7J4o1m3J17m7Q5j27R6k4Lo6 550d7O4n6Q1r9P5l4j1K5m8J16o9m9O1k0P4lj26P5k1l8K8L5m6Jk1M6L9Mm5Om2j6M3k2qL9j0M4% 511B5l1L3Pm1P1k6m6r6J37o6Q4o0m8Q9p9j5J7k0P0lk6mmN1j3p3P4M0l2m7Pj3O6j0N4j21N9l7n1 472g8K7J03m8n9LO2r1mJ32l8L6j39J22n1l2J01r3N9q0L9K5N4p1Q9l0kr2j5K0R0L0j38jP0nk6N0 435A9k5n9R4l2J1k8jJ15r2m4M4J7J6n9N9l8m8L9j0M3o1n0L1R7j1n5N7m3J6K8N2j25J4K4pL9l9 398a2m3J57j75Q2j8k8L4P9r2mM7q0Q4q8Q3o2J20n3j4o2J8N6jm9M2K3m8oJ8kK9p4J0m0J6J7o8 361a04J16oo9N9O8q0k4M6%J7q4kM0j0j3O6K4o6l7N8j7m9J37q7K3kk2K4j6O7q4N7k0O1r3L1K0 324B9j04J33j76J14n3J08j40O4K4OM9r3K4k5J0R0K0p3o3n5J32L9o8q2J02r6M7OLLmKK1j2J9jn2 287e2PQ6n9J0K6k6j4rK4K6K1m6N0n0j0L0JKl0O4j28Q4r4O0K8o9P3N5k1k1l2kM3Oj24J16n9R3 249E9j19K2l4Q4L0m0K4k6l7O2n8k0O2l2L6Jn3Q4rk2j5%j0JM5M3o9j3N4m4L8j4J2j0Q0p6J8n9O5 210F0RJ4j03J17o8k6j1R2lj01n2R7k6p4J33n4J7l6L7k6j19J54j7lk5O2l6k0l9O8o6M8J5L9k2K1 174E6k8k0K3m3l8N4K2j7Ol0N1l0P5j35M2n2O6n6L5o5J68j11N9m1Q1j14OJ5NQQ1o1JK0k6Pl4M1 136B1n0kL4K0q7M6K3K2j13M1N8K6n8%K5k9k0N6J8j3p8J3Q6n5K8l5m6Q6n6O5o0Q0l4jl7Kk4J00 98E2p2M5q6P0K1m4L5K6o8J7k0P6j6j9k1j1m6M5L7r6K7O3pj3L2l7l8K7k2O1J1l0LL1q7P6m6k9L0 59b3R5j04M8%m3K9P5o1l3j9P0j2j05K1K8oK1o6R3J8o6J17j51O6N5o3JK7ql6L0q1L1J10j6q5K4 22a9k5O5m8o4P0K9J0n0oQj6j0M9k8l0M6n6M0l7J47K34J896j670k87j40K8r0M5k6M5p4j2KK8j4 -13D0Q3o8oM6m5O9k3p0L9Jo0N2mk7M1m5l9M3J3n8P1j1Op7o7J36j1Q0ko0n7lnM0j4m6N2j6L0j7 -53A1N2n0p3Q4j7M4n1jl8k5J13r6Q0l5K4O9r5N8k2p2O1N0o9K0k3r0J29k5J5Pk5q3QK3M6M5L5o3 -91B1k8M3o9L1j3nRP5j9nJj19J23l7p8oQ6k8K0N2K1j6o6M3j03J32j06N9j5j1Q1p9J0K5j9M4r7 -128d3J3j3K4Q2p3K9N8k3n1LL7j12J09n8o1R8n0QJ9J4L0K1o9m2K2R0o1PJ7j3q1Q5j8O6pj5j0Q -166D0m1r9J22q4M6K1J1K4p5L8m0J15n7k0M4Jk8l6PoJl2K6M4J9l5o1Q8nJ9p0J26j24K5K5l6j4 -203b1j0K3J9M8l0J6q4P2o2M2n2O9k5nk6l0N4k5N1l8n3l5J72l1p0R0l7m9O4n7OK8j8K9o4K9M2 -240C2O0j27K9rRJ2Rj14O3Q1m7m5o6J24n0O6k7o4N6Jj4rj1K9J5l2K9l4k3J49j18J5R4o5m4j0L2 -277dm7L1L3J8n5o3L4J6R2l9N5j54J18r1R2m4lm5M6O8q1jj1N9Kr6n0R5Q9j5j14nQ0n1J9m0J03 -314D1q5M1r1R4l1M4m1K7nm1O0M6nq5N8K5j0o6j2J7M5M3o3k2j9P0%q0P4p6O6q8J51j04p6J6J35 -351E3m3M4p8K1qJ6m7P2l8M9l4N3k4q1rJ02r0N2m0Q2j19N8L7p5P1l8J8l6k5O6k5J0Jl5n4M7N2 -388El2KL3k3M6Rj21J04k9M6q2M4n6m6Q8MK8o7K2K9l5nP4o2J50j10nl5J7l6 -418d3 $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=4 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (5.850006103515625, 5004.563985171576) (6.33001708984375, 5002.851514881107) (3.39996337890625, 5000.0) (3.39996337890625, 5000.0) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 8962950 ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=4 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (5.85, , <10>) (6.33, , <11>) (3.4, , <12>) (3.4, , <13>) ##END= ##END=